[
  {
    "molid": "mol12479",
    "smiles": "CCCCSCCN",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCCSCCN",
        "std_free_energy": -3.3039941787719727,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCCSCC[NH3+]",
        "std_free_energy": -7.593717575073242,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.37,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.3699999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.61999988555908,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]